1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine

C12H15ClN2O2 — CID 117390064

IUPAC1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
SMILESClc1ccc(CN2CCNCC2)c2c1OCO2
InChIInChI=1S/C12H15ClN2O2/c13-10-2-1-9(11-12(10)17-8-16-11)7-15-5-3-14-4-6-15/h1-2,14H,3-8H2
InChIKeyWCEMFWFTBKMRPR-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.47
Rot. Bonds2

About 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine

1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine (PubChem CID 117390064) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
PubChem CID117390064
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
SMILESClc1ccc(CN2CCNCC2)c2c1OCO2
InChIInChI=1S/C12H15ClN2O2/c13-10-2-1-9(11-12(10)17-8-16-11)7-15-5-3-14-4-6-15/h1-2,14H,3-8H2
InChIKeyWCEMFWFTBKMRPR-UHFFFAOYSA-N
XLogP1.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 117454652
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117410428
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 91759304
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462
1-[2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]ethyl]piperazine
CID 117446437
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine (CID 117390064) is 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine is Clc1ccc(CN2CCNCC2)c2c1OCO2.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine?
The InChIKey is WCEMFWFTBKMRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-2-1-9(11-12(10)17-8-16-11)7-15-5-3-14-4-6-15/h1-2,14H,3-8H2.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine?
1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine has a molecular weight of 254.72 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine is sourced from PubChem (CID 117390064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).